GENERAL INFO

Title: 000250061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClN4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1521.73386837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5659 0.5914 2.2910 7.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3411 -140.5290 -148.3185 -13.9912 -5.0385 2.3043

JOB |

Energies

Energy Value Units
SCF Done: -1521.73382335 Eh
Zero-point correction 0.275465 Eh
Thermal correction to Energy 0.296352 Eh
Thermal correction to Enthalpy 0.297296 Eh
Thermal correction to Gibbs Free Energy 0.223055 Eh
Sum of electronic and zero-point Energies -1521.458358 Eh
Sum of electronic and thermal Energies -1521.437472 Eh
Sum of electronic and thermal Enthalpies -1521.436528 Eh
Sum of electronic and thermal Free Energies -1521.510769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5110 2.3710 0.8928 7.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1602 -145.5769 -148.2714 -16.0301 -0.5268 3.5731

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